[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H33FO5S — CID 163928197

IUPAC[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1(C(=O)SCF)[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
InChIInChI=1S/C25H33FO5S/c1-5-20(29)31-25(22(30)32-13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-23(15,3)21(17)19(28)12-24(18,25)4/h8-9,11,14,17-19,21,28H,5-7,10,12-13H2,1-4H3/t14-,17?,18?,19?,21?,23?,24?,25?/m1/s1
InChIKeyRGINBXZZDLGYDX-YJUFTHITSA-N
MW464.60 g/mol
LogP4.39
Rot. Bonds4

About [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 163928197) has the molecular formula C25H33FO5S and a molecular weight of 464.60 g/mol. Its IUPAC name is [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID163928197
Molecular FormulaC25H33FO5S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1(C(=O)SCF)[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
InChIInChI=1S/C25H33FO5S/c1-5-20(29)31-25(22(30)32-13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-23(15,3)21(17)19(28)12-24(18,25)4/h8-9,11,14,17-19,21,28H,5-7,10,12-13H2,1-4H3/t14-,17?,18?,19?,21?,23?,24?,25?/m1/s1
InChIKeyRGINBXZZDLGYDX-YJUFTHITSA-N
XLogP4.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22815660
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 130404429
[(16R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936682
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 175674351
[(8S,10S,11S,13S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 46781627
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87622405
[(6S,8R,9R,10S,11S,13S,14R,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 26849677
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502

Frequently Asked Questions

What is the IUPAC name of [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 163928197) is [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)OC1(C(=O)SCF)[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.
What is the InChIKey of [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is RGINBXZZDLGYDX-YJUFTHITSA-N. The full InChI is InChI=1S/C25H33FO5S/c1-5-20(29)31-25(22(30)32-13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-23(15,3)21(17)19(28)12-24(18,25)4/h8-9,11,14,17-19,21,28H,5-7,10,12-13H2,1-4H3/t14-,17?,18?,19?,21?,23?,24?,25?/m1/s1.
What are the key properties of [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 464.60 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 163928197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).